Search for fermentation metabolites in MSV000084900

Author

Evoquant LLC

Custom search results

This notebook is a custom search for fermentation metabolites in the GNPS2 dataset MSV000084900. The goal was to find MS2 spectra that match the fermentation metabolites of interest. The start of each section is a table of the top matches for that molecule. The table is followed by a series of mirror plots for each match. Each subsection is titled by: GNPS cluster ID, the GNPS compound’s name, the filename, and the MS2 scan number. The plots are interactive and can be zoomed in on. The tables are also scrollable horizontally.

Show the code 
from scripts.search_mzxml_for_ms2_by_precursor import main as search_mzxml_for_ms2_by_precursor
from scripts.metabolites_of_interest_gnps_library_lookup import create_df as create_metabolites_of_interest_gnps_library_lookup
from scripts.compare_search_results_to_gnps_library import run_in_parallel
from scripts.mirror_plot import mirror_plot
from IPython.display import display, HTML
import os
import ast
import pickle
from pathlib import Path
import pandas as pd
pd.set_option('display.max_columns', None)
pd.set_option('display.width', 0) # Adjust display width if needed

# Get environment variables or use default values
TOP_DIR = os.getenv("TOP_DIR", ".")
CALC_DIR = Path(os.getenv("CALC_DIR", Path(TOP_DIR, "data", "calculated"))).resolve()
INTERMEDIATE_DIR = Path(os.getenv("INTERMEDIATE_DIR", Path(CALC_DIR, "intermediate"))).resolve()
MSV000084900_DIR = Path(os.getenv("MSV000084900_DIR", Path(TOP_DIR, "data/MSV000084900/v02"))).resolve()
GNPS2_RESULTS_DIR = Path(os.getenv("GNPS2_RESULTS_DIR", Path(TOP_DIR, "data/gnps2_results/18d82f1067e643538adf9b73147122c3"))).resolve()

CALC_DIR.mkdir(parents=True, exist_ok=True)
INTERMEDIATE_DIR.mkdir(parents=True, exist_ok=True)

# Check the directories
def check_top_dir(TOP_DIR=TOP_DIR):
    TOP_DIR = Path(TOP_DIR).resolve()
    if not TOP_DIR.exists():
        raise FileNotFoundError(f"Directory {TOP_DIR} does not exist.")
    with open(Path(TOP_DIR, "topdirvalidator"), "r") as f:
        line = f.readline()
        if line != "4a1b9837696299d80967925a0e49fff8":
            raise ValueError(f"Unexpected TOP_DIR: {TOP_DIR} ")   

def check_msv000084900_dir(MSV000084900_DIR=MSV000084900_DIR):
    if not MSV000084900_DIR.exists():
        raise FileNotFoundError(f"Directory {MSV000084900_DIR} does not exist.")

def check_gnps2_results_dir(GNPS2_RESULTS_DIR=GNPS2_RESULTS_DIR):
    # Check that clusterinfo.tsv exists
    if not Path(GNPS2_RESULTS_DIR, "nf_output/clustering/clusterinfo.tsv").exists():
        raise FileNotFoundError(f"Directory {GNPS2_RESULTS_DIR} does not exist.")

check_top_dir(TOP_DIR)
check_msv000084900_dir(MSV000084900_DIR)
check_gnps2_results_dir(GNPS2_RESULTS_DIR)
Show the code 
import plotly.io as pio
pio.renderers.default = 'notebook'
Show the code 
def get_top_matches(molecule):
    with open(Path(CALC_DIR, f"search_results/{molecule}.pkl"), "rb") as f:
        df = pickle.load(f)
    # if none or empty
    if df is None or df.empty:
        return df
    # require at least 5 matches
    df = df[df['CosineGreedy_matches'] >= 5]
    if df.empty:
        return df
    df['top_match'] = df.groupby('gnps_cluster')['CosineGreedy_score'].transform('max')
    top_matches = df[df['CosineGreedy_score'] == df['top_match']]
    df['filename_standardized_count'] = df.groupby('gnps_cluster')['filename_standardized'].transform('nunique')
    df_sorted = df.sort_values(by=['gnps_cluster', 'CosineGreedy_matches', 'CosineGreedy_score'],
                               ascending=[True, False, False])
    top_cosine_scores = df_sorted.drop_duplicates(subset='gnps_cluster', keep='first').reset_index(drop=True)
    return top_cosine_scores

def plot_row(df, index):
  # use loc or iloc not values
  spec = df['sample_spectrum'].iloc[index]
  ccmslib_spectrum = df['ccmslib_spectrum'].iloc[index]
  species = df['species'].iloc[index]
  cos_score = df['CosineGreedy_score'].iloc[index]
  n_matches = df['CosineGreedy_matches'].iloc[index]
  gnps_cluster = df['gnps_cluster'].iloc[index]
  return mirror_plot(
    sample_spectrum=spec,
    ccmslib_spectrum=ccmslib_spectrum,
    species=species,
    cos_score=cos_score,
    n_matches=n_matches,
    gnps_cluster=gnps_cluster,
    label_top_n=10,
    max_peaks_per_spectrum=100,
  )
Show the code 
from IPython.display import display
molecules=['2-hydroxy-3-methylvalerate','3-3-PPA','3-hydroxybutyric acid','hyodeoxycholic acid','4-hydroxyphenyllactic acid','Acetate','alpha-hydroxyisocaproate','Conjugated linoleic acid','D-phenyllactic acid','GABA','Glutamate','Hippuric acid','Histamine','Indole-3-lactic acid','Indole-3-propionic acid','Indopropionic acid','Lactic acid','Propionate','Serotonin','Succinate','TMAO','TMA','Tryptophan',]


# Track whether Plotly.js has been included
first_plot = True

for molecule in molecules:
    # Print molecule name as H1
    print(f"# {molecule}")

    df = get_top_matches(molecule)
    if df is None or df.empty:
        print("No matches found.\n")
        continue

    display(HTML(df.to_html(index=False, classes='table')))

    for i in range(len(df)):
        fig = plot_row(df, i)
        t1 = df['ccmslib_spectrum'].iloc[i].metadata['spectrum_id']
        t2 = df['ccmslib_spectrum'].iloc[i].metadata['compound_name']
        t3 = df['filename_standardized'].iloc[i]
        t4 = df['scan'].iloc[i]
        print(f"## {t1} ({t2}); {t3}; {t4}")

        # Include Plotly.js only for the first plot, then disable it
        include_js = "cdn" if first_plot else False
        first_plot = False  # Set to False after the first plot
        
        display(HTML(fig.to_html(include_plotlyjs=include_js)))

2-hydroxy-3-methylvalerate

No matches found.

3-3-PPA

No matches found.

3-hydroxybutyric acid

No matches found.

hyodeoxycholic acid

filename scan rt ms1scan precmz expected_mass charge polarity species filename_standardized gnps_cluster sample_spectrum CosineGreedy_score CosineGreedy_matches ccmslib_id ccmslib_spectrum library_class compound_source instrument spectrum_status library_membership top_match filename_standardized_count
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G78911_p19_g8_GB7_01_21678.mzXML 1176 5.3909 1171 415.282543 415.2819 0 1 M+Na G78911_p19_g8_GB7_01_21678 171169.0 Spectrum(precursor m/z=415.28, 10 fragments between 135.1 and 415.3) 0.694129 8 CCMSLIB00005464798 Spectrum(precursor m/z=357.28, 498 fragments between 94.9 and 1982.0) 1 crude qTof 1 BILELIB19 0.825031 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79585_5x_RG6_01_17970.mzXML 1417 6.4413 1415 785.592104 785.5926 0 1 2M+H G79585_5x_RG6_01_17970 340197.0 Spectrum(precursor m/z=785.59, 393 fragments between 79.1 and 787.6) 0.904197 159 CCMSLIB00005464799 Spectrum(precursor m/z=785.59, 2709 fragments between 95.0 and 2001.4) 1 crude qTof 1 BILELIB19 0.997012 16
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79614_5x_RC5_01_18081.mzXML 1405 6.4542 1401 785.593612 785.5926 0 1 2M+H G79614_5x_RC5_01_18081 340203.0 Spectrum(precursor m/z=785.59, 12 fragments between 149.1 and 605.6) 0.887942 5 CCMSLIB00005464799 Spectrum(precursor m/z=785.59, 2709 fragments between 95.0 and 2001.4) 1 crude qTof 1 BILELIB19 0.887942 1

CCMSLIB00005464798 (“(R)-4-((3R,5R,6R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid” M-2H2O+H); G78911_p19_g8_GB7_01_21678; 1176

CCMSLIB00005464799 (“(R)-4-((3R,5R,6R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid” 2M+H); G79585_5x_RG6_01_17970; 1417

CCMSLIB00005464799 (“(R)-4-((3R,5R,6R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid” 2M+H); G79614_5x_RC5_01_18081; 1405

4-hydroxyphenyllactic acid

filename scan rt ms1scan precmz expected_mass charge polarity species filename_standardized gnps_cluster sample_spectrum CosineGreedy_score CosineGreedy_matches ccmslib_id ccmslib_spectrum library_class compound_source instrument spectrum_status library_membership top_match filename_standardized_count
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79314_1x_rerun_RA5_01_18837.mzXML 809 3.6855 807 183.065671 183.0652 0 1 M+H G79314_1x_rerun_RA5_01_18837 1058.0 Spectrum(precursor m/z=183.07, 30 fragments between 69.0 and 183.1) 0.727848 11 CCMSLIB00006683199 Spectrum(precursor m/z=183.06, 29 fragments between 65.0 and 183.0) 3 isolated qTof 1 MONA 0.727848 2

CCMSLIB00006683199 (HYDROXYPHENYLLACTIC ACID M+H); G79314_1x_rerun_RA5_01_18837; 809

Acetate

No matches found.

alpha-hydroxyisocaproate

No matches found.

Conjugated linoleic acid

filename scan rt ms1scan precmz expected_mass charge polarity species filename_standardized gnps_cluster sample_spectrum CosineGreedy_score CosineGreedy_matches ccmslib_id ccmslib_spectrum library_class compound_source instrument spectrum_status library_membership top_match filename_standardized_count
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G78960_p19_g7_GA7_01_21676.mzXML 1603 7.2876 1602 281.246714 281.2475 0 1 M+H G78960_p19_g7_GA7_01_21676 29401.0 Spectrum(precursor m/z=281.25, 167 fragments between 55.1 and 265.2) 0.652492 34 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.733529 362
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79711_5x_RA11_01_19469.mzXML 1598 7.2843 1597 281.247544 281.2475 0 1 M+H G79711_5x_RA11_01_19469 29402.0 Spectrum(precursor m/z=281.25, 46 fragments between 67.1 and 263.2) 0.632410 28 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.671119 56
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79693_5x_rerun_BB2_01_20074.mzXML 1888 8.5859 1883 281.246692 281.2475 0 1 M+H G79693_5x_rerun_BB2_01_20074 29403.0 Spectrum(precursor m/z=281.25, 24 fragments between 69.1 and 245.2) 0.575695 18 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.575695 5
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79687_5x_RD9_01_19512.mzXML 1886 8.6001 1883 281.247532 281.2475 0 1 M+H G79687_5x_RD9_01_19512 29404.0 Spectrum(precursor m/z=281.25, 28 fragments between 79.1 and 282.3) 0.635095 20 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.666878 5
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G78940_BA8_01_18643.mzXML 1892 8.5935 1891 281.247066 281.2475 0 1 M+H G78940_BA8_01_18643 29405.0 Spectrum(precursor m/z=281.25, 33 fragments between 69.1 and 282.3) 0.630585 25 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.641047 13
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G83319_5x_RB10_01_21422.mzXML 1597 7.2389 1592 281.246968 281.2475 0 1 M+H G83319_5x_RB10_01_21422 29407.0 Spectrum(precursor m/z=281.25, 36 fragments between 69.1 and 263.2) 0.645375 24 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.645375 15
MSV000084900/peak/Global_Foodomics_composite_data_2020/Italy_2018/MSV000082069_plate_1/G87390_RF4_01_26177.mzXML 1846 8.5578 1843 281.246581 281.2475 0 1 M+H G87390_RF4_01_26177 29408.0 Spectrum(precursor m/z=281.25, 19 fragments between 81.1 and 245.2) 0.651138 13 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.651138 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G83175_5x_RE4_01_21472.mzXML 1739 7.9453 1735 281.247646 281.2475 0 1 M+H G83175_5x_RE4_01_21472 29409.0 Spectrum(precursor m/z=281.25, 36 fragments between 67.1 and 245.2) 0.637008 20 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.637008 12
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79669_1x_BF8_01_19544.mzXML 1614 7.2948 1613 281.247601 281.2475 0 1 M+H G79669_1x_BF8_01_19544 29410.0 Spectrum(precursor m/z=281.25, 84 fragments between 67.1 and 264.2) 0.638699 31 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.648792 41
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96123_RE6_01_31514.mzXML 1866 8.5340 1864 281.247618 281.2475 0 1 M+H G96123_RE6_01_31514 29413.0 Spectrum(precursor m/z=281.25, 23 fragments between 81.1 and 245.2) 0.677478 19 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.677478 5
MSV000084900/peak/Global_Foodomics_composite_data_2020/Italy_2018/MSV000082069_plate_1/G87366_RE9_01_26168.mzXML 1864 8.5841 1863 281.247839 281.2475 0 1 M+H G87366_RE9_01_26168 29416.0 Spectrum(precursor m/z=281.25, 22 fragments between 79.1 and 219.2) 0.597514 20 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.648910 5
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083760_ONR_foods/15NAVY01_v1_snk_1_GG3_01_39516.mzXML 1906 8.6650 1903 281.247785 281.2475 0 1 M+H 15NAVY01_v1_snk_1_GG3_01_39516 29417.0 Spectrum(precursor m/z=281.25, 43 fragments between 67.1 and 284.3) 0.642740 28 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.670969 15
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G75793_5x_BF9_01_19336.mzXML 1860 8.5348 1859 281.246777 281.2475 0 1 M+H G75793_5x_BF9_01_19336 29418.0 Spectrum(precursor m/z=281.25, 32 fragments between 69.1 and 245.2) 0.640290 22 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.640290 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79684_5x_BC11_01_19645.mzXML 1478 6.7271 1474 281.246870 281.2475 0 1 M+H G79684_5x_BC11_01_19645 29419.0 Spectrum(precursor m/z=281.25, 44 fragments between 67.1 and 338.2) 0.527960 23 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.527960 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79238_1x_RB10_01_18807.mzXML 1894 8.5838 1891 281.247483 281.2475 0 1 M+H G79238_1x_RB10_01_18807 29420.0 Spectrum(precursor m/z=281.25, 25 fragments between 69.1 and 245.2) 0.573703 19 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.589112 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/Italy_2018/MSV000082069_plate_1/G87370_RB10_01_26091.mzXML 1773 8.5761 1772 281.246731 281.2475 0 1 M+H G87370_RB10_01_26091 29421.0 Spectrum(precursor m/z=281.25, 47 fragments between 69.1 and 263.2) 0.554940 27 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.589855 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G83326_1x_RF4_01_21830.mzXML 1595 7.2818 1593 281.246790 281.2475 0 1 M+H G83326_1x_RF4_01_21830 29423.0 Spectrum(precursor m/z=281.25, 17 fragments between 81.1 and 281.2) 0.694234 13 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.694234 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96257_5x_RB5_01_32339.mzXML 1788 8.5507 1786 281.247489 281.2475 0 1 M+H G96257_5x_RB5_01_32339 29424.0 Spectrum(precursor m/z=281.25, 55 fragments between 67.1 and 263.2) 0.562414 25 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.630823 7
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96377_5x_RG6_01_32716.mzXML 1881 8.5338 1877 281.247110 281.2475 0 1 M+H G96377_5x_RG6_01_32716 29425.0 Spectrum(precursor m/z=281.25, 20 fragments between 69.1 and 245.2) 0.566373 15 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.566373 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G83213_5x_RD8_01_21464.mzXML 1874 8.5907 1873 281.247647 281.2475 0 1 M+H G83213_5x_RD8_01_21464 29427.0 Spectrum(precursor m/z=281.25, 41 fragments between 67.1 and 263.2) 0.623420 26 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.626979 9
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G73988_5x_RE4_01_20191.mzXML 1882 8.5603 1878 281.246777 281.2475 0 1 M+H G73988_5x_RE4_01_20191 29428.0 Spectrum(precursor m/z=281.25, 14 fragments between 81.1 and 1114.2) 0.564256 11 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.564256 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G78981_p19_g4_GC6_01_21670.mzXML 1881 8.5635 1880 281.246738 281.2475 0 1 M+H G78981_p19_g4_GC6_01_21670 29432.0 Spectrum(precursor m/z=281.25, 43 fragments between 67.1 and 263.2) 0.661713 25 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.661713 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G72644_5x_BF7_01_18332.mzXML 1591 7.2295 1590 281.246826 281.2475 0 1 M+H G72644_5x_BF7_01_18332 29433.0 Spectrum(precursor m/z=281.25, 20 fragments between 81.1 and 245.2) 0.551863 14 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.551863 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G87592_1x_BC10_01_26577.mzXML 1882 8.5725 1881 281.246436 281.2475 0 1 M+H G87592_1x_BC10_01_26577 29438.0 Spectrum(precursor m/z=281.25, 41 fragments between 69.1 and 263.2) 0.706161 25 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.706161 4
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G78874_BA4_01_18638.mzXML 1897 8.6096 1895 281.247165 281.2475 0 1 M+H G78874_BA4_01_18638 29440.0 Spectrum(precursor m/z=281.25, 10 fragments between 81.1 and 245.2) 0.638800 10 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.638800 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G75585_BF6_01_18730.mzXML 1885 8.5602 1884 281.247623 281.2475 0 1 M+H G75585_BF6_01_18730 29441.0 Spectrum(precursor m/z=281.25, 45 fragments between 67.1 and 282.3) 0.609021 25 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.609021 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79476_5x_RB10_01_18045.mzXML 1883 8.5686 1881 281.247210 281.2475 0 1 M+H G79476_5x_RB10_01_18045 29443.0 Spectrum(precursor m/z=281.25, 45 fragments between 67.1 and 246.2) 0.609522 25 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.672950 8
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96379_5x_RH11_01_32749.mzXML 1599 7.2358 1596 281.248189 281.2475 0 1 M+H G96379_5x_RH11_01_32749 29449.0 Spectrum(precursor m/z=281.25, 33 fragments between 67.1 and 279.3) 0.585933 23 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.585933 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G83386_5x_RE9_01_21478.mzXML 1749 7.9434 1748 281.247110 281.2475 0 1 M+H G83386_5x_RE9_01_21478 29450.0 Spectrum(precursor m/z=281.25, 27 fragments between 67.1 and 245.2) 0.622624 21 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.622624 5
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G78921_rerun_5ul_RD3_01_17663.mzXML 1891 8.5930 1889 281.246879 281.2475 0 1 M+H G78921_rerun_5ul_RD3_01_17663 29452.0 Spectrum(precursor m/z=281.25, 21 fragments between 69.1 and 245.2) 0.524134 14 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.631102 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G74075_1x_10ul_RF10_01_19867.mzXML 1337 6.0917 1333 281.247605 281.2475 0 1 M+H G74075_1x_10ul_RF10_01_19867 29453.0 Spectrum(precursor m/z=281.25, 41 fragments between 67.1 and 284.1) 0.515775 23 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.690163 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G73683_5x_BA4_01_18259.mzXML 1600 7.2561 1599 281.247671 281.2475 0 1 M+H G73683_5x_BA4_01_18259 29454.0 Spectrum(precursor m/z=281.25, 20 fragments between 81.1 and 175.1) 0.602220 18 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.602220 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G95981_RG7_01_31582.mzXML 1883 8.6186 1881 281.247470 281.2475 0 1 M+H G95981_RG7_01_31582 29455.0 Spectrum(precursor m/z=281.25, 16 fragments between 81.1 and 193.2) 0.596039 14 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.596039 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G78884_chia_seed_BG1_01_20553.mzXML 1871 8.5741 1870 281.248423 281.2475 0 1 M+H G78884_chia_seed_BG1_01_20553 29458.0 Spectrum(precursor m/z=281.25, 55 fragments between 67.1 and 263.2) 0.620519 30 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.694720 19
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G86780_10x_RG5_01_23216.mzXML 1842 8.5751 1840 281.246579 281.2475 0 1 M+H G86780_10x_RG5_01_23216 29461.0 Spectrum(precursor m/z=281.25, 23 fragments between 81.1 and 219.2) 0.523620 14 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.523620 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G86757_1x_BD3_01_23167.mzXML 1719 7.9312 1716 281.246713 281.2475 0 1 M+H G86757_1x_BD3_01_23167 29465.0 Spectrum(precursor m/z=281.25, 17 fragments between 67.1 and 245.2) 0.544504 10 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.644734 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G72721_1x_BF6_01_20218.mzXML 1906 8.5790 1905 281.247050 281.2475 0 1 M+H G72721_1x_BF6_01_20218 29469.0 Spectrum(precursor m/z=281.25, 38 fragments between 69.1 and 263.2) 0.607778 25 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.608503 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96110_RD10_01_31506.mzXML 1869 8.5448 1867 281.247958 281.2475 0 1 M+H G96110_RD10_01_31506 29473.0 Spectrum(precursor m/z=281.25, 24 fragments between 69.1 and 245.2) 0.716438 21 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.716438 5
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G74054_1x_10ul_RB10_01_19794.mzXML 1477 6.7151 1474 281.248392 281.2475 0 1 M+H G74054_1x_10ul_RB10_01_19794 29477.0 Spectrum(precursor m/z=281.25, 45 fragments between 67.1 and 338.2) 0.676455 22 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.676455 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G75792_5x_rerun_BA2_01_19376.mzXML 1888 8.5627 1886 281.247953 281.2475 0 1 M+H G75792_5x_rerun_BA2_01_19376 29485.0 Spectrum(precursor m/z=281.25, 72 fragments between 67.1 and 282.3) 0.701902 29 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.701902 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/Italy_2018/MSV000082069_plate_1/G87368_rerun_BG3_01_26214.mzXML 1862 8.5956 1861 281.247529 281.2475 0 1 M+H G87368_rerun_BG3_01_26214 29488.0 Spectrum(precursor m/z=281.25, 25 fragments between 69.1 and 279.1) 0.577163 18 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.599618 4
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G75138_RE9_01_18374.mzXML 1891 8.5908 1890 281.248204 281.2475 0 1 M+H G75138_RE9_01_18374 29490.0 Spectrum(precursor m/z=281.25, 74 fragments between 67.1 and 282.3) 0.600494 29 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.670300 33
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G75793_5x_BF9_01_19336.mzXML 1868 8.5704 1865 281.247105 281.2475 0 1 M+H G75793_5x_BF9_01_19336 29491.0 Spectrum(precursor m/z=281.25, 57 fragments between 67.1 and 263.2) 0.652676 31 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.712300 66
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79335_5x_BF5_01_19331.mzXML 1861 8.6040 1859 281.247132 281.2475 0 1 M+H G79335_5x_BF5_01_19331 29493.0 Spectrum(precursor m/z=281.25, 47 fragments between 67.1 and 263.2) 0.612346 28 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.690993 13
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G78967_RG4_01_17626.mzXML 1884 8.6081 1880 281.247615 281.2475 0 1 M+H G78967_RG4_01_17626 29494.0 Spectrum(precursor m/z=281.25, 41 fragments between 69.1 and 263.2) 0.683701 27 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.683701 14
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79324_5x_BF3_01_19329.mzXML 1826 8.5697 1824 281.247087 281.2475 0 1 M+H G79324_5x_BF3_01_19329 29495.0 Spectrum(precursor m/z=281.25, 42 fragments between 67.1 and 245.2) 0.648517 26 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.656247 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G87557_1x_RF8_01_26315.mzXML 1883 8.5770 1882 281.247093 281.2475 0 1 M+H G87557_1x_RF8_01_26315 29501.0 Spectrum(precursor m/z=281.25, 26 fragments between 69.1 and 284.3) 0.665447 18 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.665447 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79727_1x_BF6_01_19541.mzXML 1579 7.2210 1578 281.247558 281.2475 0 1 M+H G79727_1x_BF6_01_19541 29502.0 Spectrum(precursor m/z=281.25, 83 fragments between 67.1 and 263.2) 0.656361 31 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.723755 43
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96350_5x_RC6_01_32631.mzXML 1599 7.2523 1597 281.247107 281.2475 0 1 M+H G96350_5x_RC6_01_32631 29503.0 Spectrum(precursor m/z=281.25, 19 fragments between 81.1 and 203.2) 0.538776 13 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.538776 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96166_5x_RF3_01_32440.mzXML 1896 8.5623 1892 281.247613 281.2475 0 1 M+H G96166_5x_RF3_01_32440 29504.0 Spectrum(precursor m/z=281.25, 72 fragments between 67.1 and 263.2) 0.654990 32 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.726213 46
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G75792_5x_rerun_BA2_01_19376.mzXML 1894 8.5894 1892 281.247819 281.2475 0 1 M+H G75792_5x_rerun_BA2_01_19376 29505.0 Spectrum(precursor m/z=281.25, 75 fragments between 67.1 and 282.3) 0.628122 30 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.694026 27
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G75701_rerun_RA7_01_17549.mzXML 1889 8.6070 1886 281.247398 281.2475 0 1 M+H G75701_rerun_RA7_01_17549 29509.0 Spectrum(precursor m/z=281.25, 65 fragments between 67.1 and 284.3) 0.634652 32 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.654309 29
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96370_5x_RC12_01_32383.mzXML 1584 7.2332 1579 281.247663 281.2475 0 1 M+H G96370_5x_RC12_01_32383 29510.0 Spectrum(precursor m/z=281.25, 20 fragments between 69.1 and 281.3) 0.577251 13 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.577251 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G95958_RD2_01_31497.mzXML 1870 8.5360 1869 281.247922 281.2475 0 1 M+H G95958_RD2_01_31497 29512.0 Spectrum(precursor m/z=281.25, 35 fragments between 69.1 and 245.2) 0.594132 21 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.626183 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96222_5x_BD6_01_32762.mzXML 1596 7.2665 1594 281.247740 281.2475 0 1 M+H G96222_5x_BD6_01_32762 29514.0 Spectrum(precursor m/z=281.25, 20 fragments between 69.1 and 245.2) 0.596028 16 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.604980 4
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96261_5x_RH3_01_32477.mzXML 1581 7.2371 1578 281.247603 281.2475 0 1 M+H G96261_5x_RH3_01_32477 29519.0 Spectrum(precursor m/z=281.25, 10 fragments between 69.1 and 161.1) 0.561207 8 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.561207 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G83388_5x_rerun_RG9_01_21539.mzXML 1882 8.5596 1881 281.247319 281.2475 0 1 M+H G83388_5x_rerun_RG9_01_21539 29520.0 Spectrum(precursor m/z=281.25, 78 fragments between 67.1 and 264.2) 0.643971 30 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.744791 18
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79534_5x_BB7_01_19959.mzXML 1879 8.5839 1878 281.247151 281.2475 0 1 M+H G79534_5x_BB7_01_19959 29523.0 Spectrum(precursor m/z=281.25, 20 fragments between 79.1 and 245.2) 0.629804 17 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.629804 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G83396_5x_RD6_01_21445.mzXML 1884 8.5714 1882 281.247505 281.2475 0 1 M+H G83396_5x_RD6_01_21445 29525.0 Spectrum(precursor m/z=281.25, 28 fragments between 79.1 and 245.2) 0.586545 22 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.586545 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G86845_1x_RA2_01_23475.mzXML 1884 8.5850 1882 281.248456 281.2475 0 1 M+H G86845_1x_RA2_01_23475 29528.0 Spectrum(precursor m/z=281.25, 25 fragments between 67.1 and 245.2) 0.525342 18 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.593330 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G83223_5x_RB3_01_21416.mzXML 1741 7.9322 1738 281.248177 281.2475 0 1 M+H G83223_5x_RB3_01_21416 29530.0 Spectrum(precursor m/z=281.25, 22 fragments between 79.1 and 263.2) 0.629301 16 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.629301 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G72503_RA11_01_17533.mzXML 1848 8.5996 1847 281.247512 281.2475 0 1 M+H G72503_RA11_01_17533 29531.0 Spectrum(precursor m/z=281.25, 24 fragments between 79.1 and 189.2) 0.533757 16 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.553019 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G73670_5x_BC11_01_18294.mzXML 1595 7.2264 1594 281.247183 281.2475 0 1 M+H G73670_5x_BC11_01_18294 29533.0 Spectrum(precursor m/z=281.25, 26 fragments between 69.1 and 245.2) 0.609942 20 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.613865 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79748_5x_BH12_01_20069.mzXML 1884 8.6036 1882 281.247415 281.2475 0 1 M+H G79748_5x_BH12_01_20069 29534.0 Spectrum(precursor m/z=281.25, 30 fragments between 69.1 and 282.3) 0.574747 21 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.620477 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96360_5x_RE10_01_32432.mzXML 1589 7.2454 1586 281.247521 281.2475 0 1 M+H G96360_5x_RE10_01_32432 29536.0 Spectrum(precursor m/z=281.25, 45 fragments between 67.1 and 281.3) 0.633633 24 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.633633 11
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G78918_rerun_RA4_01_17526.mzXML 1835 8.6338 1832 281.247470 281.2475 0 1 M+H G78918_rerun_RA4_01_17526 29537.0 Spectrum(precursor m/z=281.25, 28 fragments between 69.1 and 284.3) 0.592463 21 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.636529 8
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96374_5x_RD8_01_32407.mzXML 1883 8.5684 1880 281.248407 281.2475 0 1 M+H G96374_5x_RD8_01_32407 29538.0 Spectrum(precursor m/z=281.25, 26 fragments between 81.1 and 245.2) 0.645884 20 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.645884 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000084890_2017/AMZ_47_RE8_01_48969.mzXML 1868 8.4997 1867 281.247282 281.2475 0 1 M+H AMZ_47_RE8_01_48969 29540.0 Spectrum(precursor m/z=281.25, 89 fragments between 65.0 and 284.3) 0.609235 31 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.634096 10
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G73466_5x_10ul_rerun_RH6_01_19598.mzXML 1586 7.2157 1585 281.247831 281.2475 0 1 M+H G73466_5x_10ul_rerun_RH6_01_19598 29541.0 Spectrum(precursor m/z=281.25, 117 fragments between 67.1 and 264.2) 0.640465 33 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.682794 19
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79532_5x_BD7_01_19994.mzXML 1868 8.5665 1866 281.248852 281.2475 0 1 M+H G79532_5x_BD7_01_19994 29543.0 Spectrum(precursor m/z=281.25, 57 fragments between 67.1 and 263.2) 0.604385 26 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.604385 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79363_5x_RD4_01_21443.mzXML 1870 8.5648 1869 281.247267 281.2475 0 1 M+H G79363_5x_RD4_01_21443 29544.0 Spectrum(precursor m/z=281.25, 33 fragments between 67.1 and 245.2) 0.647637 25 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.661895 14
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G78953_RH2_01_17759.mzXML 1910 8.6068 1907 281.248422 281.2475 0 1 M+H G78953_RH2_01_17759 29546.0 Spectrum(precursor m/z=281.25, 81 fragments between 67.1 and 282.3) 0.638112 28 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.643282 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96364_5x_RE3_01_32666.mzXML 1888 8.5689 1884 281.247380 281.2475 0 1 M+H G96364_5x_RE3_01_32666 29549.0 Spectrum(precursor m/z=281.25, 34 fragments between 67.1 and 245.2) 0.627551 22 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.627551 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G72718_RF12_01_17621.mzXML 1601 7.2904 1599 281.247859 281.2475 0 1 M+H G72718_RF12_01_17621 29552.0 Spectrum(precursor m/z=281.25, 19 fragments between 81.1 and 245.2) 0.582412 15 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.582412 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000084890_2017/AMZ_12_RB3_01_48908.mzXML 1876 8.5088 1873 281.247656 281.2475 0 1 M+H AMZ_12_RB3_01_48908 29557.0 Spectrum(precursor m/z=281.25, 75 fragments between 67.1 and 284.3) 0.615021 30 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.615021 4
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G75139_rerun_5ul_RF6_01_17718.mzXML 1862 8.6033 1860 281.247602 281.2475 0 1 M+H G75139_rerun_5ul_RF6_01_17718 29559.0 Spectrum(precursor m/z=281.25, 89 fragments between 67.1 and 284.3) 0.641619 31 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.679937 13
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G75571_2x_5ul_RE11_01_19175.mzXML 1898 8.6201 1895 281.248045 281.2475 0 1 M+H G75571_2x_5ul_RE11_01_19175 29560.0 Spectrum(precursor m/z=281.25, 26 fragments between 81.1 and 282.3) 0.649192 20 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.649192 7
MSV000084900/peak/Global_Foodomics_composite_data_2020/Italy_2018/MSV000082068_plate_2/G87445_1x_BE3_01_26050.mzXML 1849 8.5837 1847 281.248166 281.2475 0 1 M+H G87445_1x_BE3_01_26050 29563.0 Spectrum(precursor m/z=281.25, 26 fragments between 69.1 and 245.2) 0.591524 22 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.691513 5
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G86761_1x_BC7_01_23154.mzXML 1880 8.5971 1877 281.247367 281.2475 0 1 M+H G86761_1x_BC7_01_23154 29565.0 Spectrum(precursor m/z=281.25, 41 fragments between 67.1 and 245.2) 0.637720 25 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.654596 10
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G95833_1x_BF6_01_32289.mzXML 1876 8.5398 1874 281.247901 281.2475 0 1 M+H G95833_1x_BF6_01_32289 29567.0 Spectrum(precursor m/z=281.25, 14 fragments between 83.1 and 245.2) 0.616464 13 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.616464 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G83204_5x_RA7_01_21407.mzXML 1725 7.9328 1722 281.247255 281.2475 0 1 M+H G83204_5x_RA7_01_21407 29568.0 Spectrum(precursor m/z=281.25, 18 fragments between 69.1 and 245.2) 0.626033 14 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.626033 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96378_5x_RC7_01_32635.mzXML 1593 7.2486 1592 281.247609 281.2475 0 1 M+H G96378_5x_RC7_01_32635 29569.0 Spectrum(precursor m/z=281.25, 23 fragments between 69.1 and 263.2) 0.586455 17 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.604609 4
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96236_5x_RH4_01_32481.mzXML 1871 8.5178 1869 281.248041 281.2475 0 1 M+H G96236_5x_RH4_01_32481 29572.0 Spectrum(precursor m/z=281.25, 41 fragments between 69.1 and 263.2) 0.520178 23 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.584637 5
MSV000084900/peak/Global_Foodomics_composite_data_2020/Italy_2018/MSV000082068_plate_2/G87359_1x_BA10_01_25990.mzXML 1604 7.2974 1603 281.247243 281.2475 0 1 M+H G87359_1x_BA10_01_25990 29573.0 Spectrum(precursor m/z=281.25, 45 fragments between 67.1 and 263.2) 0.630626 25 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.630626 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G73681_5x_BG3_01_18387.mzXML 1603 7.3052 1602 281.248023 281.2475 0 1 M+H G73681_5x_BG3_01_18387 29576.0 Spectrum(precursor m/z=281.25, 59 fragments between 67.1 and 263.2) 0.636482 26 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.703111 4
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96227_5x_BG8_01_32552.mzXML 1872 8.5136 1870 281.247942 281.2475 0 1 M+H G96227_5x_BG8_01_32552 29579.0 Spectrum(precursor m/z=281.25, 34 fragments between 69.1 and 263.2) 0.573035 23 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.596665 4
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G83313_5x_rerun _RC10_01_21523.mzXML 1891 8.5734 1890 281.247273 281.2475 0 1 M+H G83313_5x_rerun _RC10_01_21523 29582.0 Spectrum(precursor m/z=281.25, 35 fragments between 69.1 and 263.2) 0.658288 26 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.658288 6
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G72744_10x_BF4_01_17852.mzXML 1758 7.9801 1756 281.247328 281.2475 0 1 M+H G72744_10x_BF4_01_17852 29585.0 Spectrum(precursor m/z=281.25, 25 fragments between 69.1 and 245.2) 0.642276 16 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.642276 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G87486_1x_rerun_BG5_01_26640.mzXML 1576 7.2343 1575 281.248393 281.2475 0 1 M+H G87486_1x_rerun_BG5_01_26640 29586.0 Spectrum(precursor m/z=281.25, 32 fragments between 69.1 and 245.2) 0.664186 20 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.664186 7
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083760_ONR_foods/18NAVY30_v1_sup_4_BC8_01_39753.mzXML 1901 8.6419 1897 281.247315 281.2475 0 1 M+H 18NAVY30_v1_sup_4_BC8_01_39753 29587.0 Spectrum(precursor m/z=281.25, 49 fragments between 67.1 and 263.2) 0.648142 28 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.648142 4
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G73939_5x_RA2_01_19459.mzXML 1868 8.5870 1865 281.247339 281.2475 0 1 M+H G73939_5x_RA2_01_19459 29597.0 Spectrum(precursor m/z=281.25, 18 fragments between 81.1 and 245.2) 0.581939 12 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.581939 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G75143_rerun_RB6_01_17554.mzXML 1883 8.6045 1880 281.247337 281.2475 0 1 M+H G75143_rerun_RB6_01_17554 29598.0 Spectrum(precursor m/z=281.25, 74 fragments between 67.1 and 282.3) 0.633941 31 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.633941 6
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79756_5x_RC2_01_21428.mzXML 1860 8.5822 1859 281.247471 281.2475 0 1 M+H G79756_5x_RC2_01_21428 29600.0 Spectrum(precursor m/z=281.25, 19 fragments between 81.1 and 245.2) 0.651944 15 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.651944 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G83424_1x_RF12_01_26451.mzXML 1856 8.5801 1854 281.247334 281.2475 0 1 M+H G83424_1x_RF12_01_26451 29601.0 Spectrum(precursor m/z=281.25, 20 fragments between 81.1 and 165.2) 0.503239 16 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.503239 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96220_5x_BD7_01_32766.mzXML 1573 7.2571 1571 281.247349 281.2475 0 1 M+H G96220_5x_BD7_01_32766 29602.0 Spectrum(precursor m/z=281.25, 19 fragments between 81.1 and 279.3) 0.547347 16 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.591195 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G73940_1x_BE12_01_17316.mzXML 1905 8.6337 1903 281.247868 281.2475 0 1 M+H G73940_1x_BE12_01_17316 29606.0 Spectrum(precursor m/z=281.25, 50 fragments between 67.1 and 282.3) 0.636562 25 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.637413 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G74075_1x_10ul_RF10_01_19867.mzXML 1475 6.7179 1471 281.248271 281.2475 0 1 M+H G74075_1x_10ul_RF10_01_19867 29617.0 Spectrum(precursor m/z=281.25, 25 fragments between 69.1 and 195.1) 0.590427 20 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.712125 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79617_1x_BF5_01_18143.mzXML 1581 7.2528 1578 281.248385 281.2475 0 1 M+H G79617_1x_BF5_01_18143 29618.0 Spectrum(precursor m/z=281.25, 27 fragments between 79.1 and 245.2) 0.615669 17 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.615669 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96349_5x_RG11_01_32732.mzXML 1880 8.5438 1878 281.248073 281.2475 0 1 M+H G96349_5x_RG11_01_32732 29619.0 Spectrum(precursor m/z=281.25, 20 fragments between 81.1 and 245.2) 0.613672 15 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.613672 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79337_5x_BC4_01_19278.mzXML 1870 8.5904 1867 281.247668 281.2475 0 1 M+H G79337_5x_BC4_01_19278 29620.0 Spectrum(precursor m/z=281.25, 71 fragments between 67.1 and 282.3) 0.611706 29 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.650318 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79755_5x_RH2_01_21510.mzXML 1882 8.5803 1880 281.248101 281.2475 0 1 M+H G79755_5x_RH2_01_21510 29623.0 Spectrum(precursor m/z=281.25, 45 fragments between 67.1 and 282.3) 0.535027 21 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.535027 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G75648_5x_rerun_BG9_01_20103.mzXML 1812 8.5967 1810 281.247412 281.2475 0 1 M+H G75648_5x_rerun_BG9_01_20103 29624.0 Spectrum(precursor m/z=281.25, 34 fragments between 67.1 and 245.2) 0.572402 18 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.572402 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083760_ONR_foods/16NAVY10_v2_sup_3_GB10_01_39609.mzXML 1912 8.6862 1909 281.247875 281.2475 0 1 M+H 16NAVY10_v2_sup_3_GB10_01_39609 29627.0 Spectrum(precursor m/z=281.25, 24 fragments between 69.1 and 284.3) 0.600456 17 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.601906 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G75789_5x_rerun_BB6_01_19391.mzXML 1880 8.5896 1877 281.247433 281.2475 0 1 M+H G75789_5x_rerun_BB6_01_19391 29628.0 Spectrum(precursor m/z=281.25, 34 fragments between 69.1 and 245.2) 0.653763 22 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.653763 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G83187_1x_BB3_01_20139.mzXML 1756 7.9786 1753 281.247422 281.2475 0 1 M+H G83187_1x_BB3_01_20139 29630.0 Spectrum(precursor m/z=281.25, 29 fragments between 67.1 and 175.1) 0.619129 20 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.619129 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000084890_2017/AMZ_31_tk2_RD2_01_48960.mzXML 1874 8.5130 1873 281.248893 281.2475 0 1 M+H AMZ_31_tk2_RD2_01_48960 29636.0 Spectrum(precursor m/z=281.25, 81 fragments between 59.3 and 283.3) 0.652177 31 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.652177 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96174_RE12_01_31527.mzXML 1887 8.5568 1885 281.247736 281.2475 0 1 M+H G96174_RE12_01_31527 29638.0 Spectrum(precursor m/z=281.25, 15 fragments between 81.1 and 175.1) 0.542146 12 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.562716 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96244_5x_RA4_01_32578.mzXML 1886 8.5409 1882 281.247431 281.2475 0 1 M+H G96244_5x_RA4_01_32578 29639.0 Spectrum(precursor m/z=281.25, 62 fragments between 67.1 and 282.3) 0.631618 29 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.631618 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/Italy_2018/MSV000082069_plate_1/G87341_RF9_01_26183.mzXML 1839 8.5623 1837 281.247668 281.2475 0 1 M+H G87341_RF9_01_26183 29640.0 Spectrum(precursor m/z=281.25, 20 fragments between 81.1 and 219.2) 0.577920 16 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.607172 4
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79214_5x_BE8_01_20011.mzXML 1432 6.5936 1430 281.247474 281.2475 0 1 M+H G79214_5x_BE8_01_20011 29644.0 Spectrum(precursor m/z=281.25, 24 fragments between 79.1 and 245.2) 0.634517 17 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.677459 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G83178_5x_RH5_01_21513.mzXML 1855 8.5599 1854 281.247460 281.2475 0 1 M+H G83178_5x_RH5_01_21513 29645.0 Spectrum(precursor m/z=281.25, 26 fragments between 69.1 and 245.2) 0.691333 17 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.691333 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G83392_1x_RH8_01_21859.mzXML 1728 7.8701 1725 281.247467 281.2475 0 1 M+H G83392_1x_RH8_01_21859 29646.0 Spectrum(precursor m/z=281.25, 16 fragments between 79.1 and 281.3) 0.658135 13 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.658135 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79698_5x_BA11_01_19623.mzXML 1885 8.5977 1883 281.248142 281.2475 0 1 M+H G79698_5x_BA11_01_19623 29647.0 Spectrum(precursor m/z=281.25, 21 fragments between 81.1 and 165.2) 0.578400 18 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.646536 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96382_5x_RC10_01_32639.mzXML 1590 7.2421 1585 281.247468 281.2475 0 1 M+H G96382_5x_RC10_01_32639 29649.0 Spectrum(precursor m/z=281.25, 11 fragments between 81.1 and 281.3) 0.570935 9 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.570935 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G75710_RD6_01_17575.mzXML 1736 7.9569 1732 281.248018 281.2475 0 1 M+H G75710_RD6_01_17575 29653.0 Spectrum(precursor m/z=281.25, 28 fragments between 79.1 and 282.3) 0.591948 21 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.591948 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000084890_2017/AMZ_42_RE3_01_48985.mzXML 1876 8.5378 1873 281.247503 281.2475 0 1 M+H AMZ_42_RE3_01_48985 29654.0 Spectrum(precursor m/z=281.25, 38 fragments between 81.1 and 284.3) 0.625507 24 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.642321 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G87565_1x_BB9_01_26562.mzXML 1878 8.5553 1877 281.248294 281.2475 0 1 M+H G87565_1x_BB9_01_26562 29660.0 Spectrum(precursor m/z=281.25, 61 fragments between 67.1 and 263.2) 0.610188 28 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.628355 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96237_5x_RC8_01_32371.mzXML 1580 7.2401 1579 281.247499 281.2475 0 1 M+H G96237_5x_RC8_01_32371 29667.0 Spectrum(precursor m/z=281.25, 30 fragments between 67.1 and 189.2) 0.625415 22 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.640560 4
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G83319_5x_RB10_01_21422.mzXML 1599 7.2490 1598 281.247523 281.2475 0 1 M+H G83319_5x_RB10_01_21422 29674.0 Spectrum(precursor m/z=281.25, 30 fragments between 79.1 and 281.3) 0.655929 23 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.655929 4
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000084890_2017/AMZ_3_RA4_01_48882.mzXML 1880 8.5043 1879 281.248286 281.2475 0 1 M+H AMZ_3_RA4_01_48882 29675.0 Spectrum(precursor m/z=281.25, 102 fragments between 67.1 and 284.3) 0.620877 30 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.685801 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79513_1x_RG4_01_20557.mzXML 1882 8.5764 1881 281.247945 281.2475 0 1 M+H G79513_1x_RG4_01_20557 29679.0 Spectrum(precursor m/z=281.25, 24 fragments between 79.1 and 245.2) 0.538378 20 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.538378 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79689_5x_BE2_01_20003.mzXML 1877 8.5804 1874 281.247932 281.2475 0 1 M+H G79689_5x_BE2_01_20003 29684.0 Spectrum(precursor m/z=281.25, 19 fragments between 81.1 and 263.2) 0.692075 14 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.692075 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/Italy_2018/MSV000082069_plate_1/G87340_RF8_01_26182.mzXML 1861 8.5847 1858 281.247551 281.2475 0 1 M+H G87340_RF8_01_26182 29688.0 Spectrum(precursor m/z=281.25, 37 fragments between 69.1 and 246.2) 0.618361 21 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.618361 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G86709_1x_rerun_RH10_01_21867.mzXML 1885 8.5889 1883 281.248169 281.2475 0 1 M+H G86709_1x_rerun_RH10_01_21867 29694.0 Spectrum(precursor m/z=281.25, 33 fragments between 67.1 and 245.2) 0.703729 24 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.703729 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083760_ONR_foods/16NAVY05_v1_sup_2_GG2_01_39578.mzXML 1910 8.6572 1909 281.247590 281.2475 0 1 M+H 16NAVY05_v1_sup_2_GG2_01_39578 29695.0 Spectrum(precursor m/z=281.25, 46 fragments between 67.1 and 284.3) 0.638226 25 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.638226 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G75622_rerun_BD4_01_19081.mzXML 1900 8.6051 1897 281.247595 281.2475 0 1 M+H G75622_rerun_BD4_01_19081 29697.0 Spectrum(precursor m/z=281.25, 30 fragments between 67.1 and 245.2) 0.595271 23 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.595271 4
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G83392_1x_RH8_01_21859.mzXML 1471 6.7064 1467 281.247603 281.2475 0 1 M+H G83392_1x_RH8_01_21859 29700.0 Spectrum(precursor m/z=281.25, 70 fragments between 67.1 and 337.2) 0.698020 30 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.698020 5
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000084890_2017/AMZ_10_tk2_RA11_01_48975.mzXML 1868 8.4930 1867 281.247689 281.2475 0 1 M+H AMZ_10_tk2_RA11_01_48975 29706.0 Spectrum(precursor m/z=281.25, 73 fragments between 67.1 and 284.3) 0.628125 28 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.671699 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G83337_1x_RH2_01_21724.mzXML 1890 8.6124 1886 281.247621 281.2475 0 1 M+H G83337_1x_RH2_01_21724 29709.0 Spectrum(precursor m/z=281.25, 16 fragments between 83.1 and 245.2) 0.627115 15 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.627115 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G72661_5x_RE5_01_20192.mzXML 1880 8.5851 1877 281.247657 281.2475 0 1 M+H G72661_5x_RE5_01_20192 29720.0 Spectrum(precursor m/z=281.25, 18 fragments between 79.1 and 240.3) 0.565125 15 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.565125 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G78933_BB10_01_18661.mzXML 1887 8.5787 1885 281.247652 281.2475 0 1 M+H G78933_BB10_01_18661 29725.0 Spectrum(precursor m/z=281.25, 31 fragments between 67.1 and 282.3) 0.584482 17 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.598625 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G83318_5x_RH10_01_21519.mzXML 1880 8.5473 1877 281.247685 281.2475 0 1 M+H G83318_5x_RH10_01_21519 29738.0 Spectrum(precursor m/z=281.25, 25 fragments between 67.1 and 245.2) 0.574415 18 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.574415 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G86902_1x_BB3_01_23135.mzXML 1749 7.9331 1747 281.247674 281.2475 0 1 M+H G86902_1x_BB3_01_23135 29740.0 Spectrum(precursor m/z=281.25, 27 fragments between 69.1 and 245.2) 0.604359 18 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.629537 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G75693_rerun_5ul_RG10_01_17745.mzXML 1903 8.6083 1901 281.247725 281.2475 0 1 M+H G75693_rerun_5ul_RG10_01_17745 29753.0 Spectrum(precursor m/z=281.25, 34 fragments between 69.1 and 282.3) 0.658900 24 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.658900 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/Italy_2018/MSV000082069_plate_1/G87371_RE11_01_26170.mzXML 1509 7.0907 1508 281.247718 281.2475 0 1 M+H G87371_RE11_01_26170 29760.0 Spectrum(precursor m/z=281.25, 20 fragments between 81.1 and 245.2) 0.514453 14 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.534691 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G83386_5x_RE9_01_21478.mzXML 1895 8.6053 1892 281.247739 281.2475 0 1 M+H G83386_5x_RE9_01_21478 29777.0 Spectrum(precursor m/z=281.25, 25 fragments between 81.1 and 245.2) 0.606108 19 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.618325 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G83404_1x_RH7_01_21858.mzXML 1466 6.7099 1463 281.247729 281.2475 0 1 M+H G83404_1x_RH7_01_21858 29779.0 Spectrum(precursor m/z=281.25, 57 fragments between 67.1 and 337.2) 0.652972 26 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.662151 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79704_5x_10ul_RH12_01_19580.mzXML 1590 7.2426 1589 281.247841 281.2475 0 1 M+H G79704_5x_10ul_RH12_01_19580 29784.0 Spectrum(precursor m/z=281.25, 108 fragments between 67.1 and 264.2) 0.627352 32 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.627352 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79608_5x_RE4_01_18134.mzXML 1860 8.5938 1859 281.248302 281.2475 0 1 M+H G79608_5x_RE4_01_18134 29785.0 Spectrum(precursor m/z=281.25, 14 fragments between 79.1 and 149.1) 0.549018 14 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.549018 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96255_5x_BH7_01_32564.mzXML 1856 8.5636 1854 281.247819 281.2475 0 1 M+H G96255_5x_BH7_01_32564 29792.0 Spectrum(precursor m/z=281.25, 21 fragments between 79.1 and 245.2) 0.642827 18 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.643084 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79573_5x_RF2_01_18231.mzXML 1889 8.5817 1887 281.248076 281.2475 0 1 M+H G79573_5x_RF2_01_18231 29797.0 Spectrum(precursor m/z=281.25, 34 fragments between 67.1 and 263.2) 0.609705 21 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.609705 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G72676_BB5_01_18927.mzXML 1899 8.5969 1897 281.247906 281.2475 0 1 M+H G72676_BB5_01_18927 29802.0 Spectrum(precursor m/z=281.25, 85 fragments between 67.1 and 282.3) 0.635851 28 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.635851 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96150_5x_RD6_01_32399.mzXML 1597 7.2667 1595 281.248123 281.2475 0 1 M+H G96150_5x_RD6_01_32399 29809.0 Spectrum(precursor m/z=281.25, 20 fragments between 69.1 and 245.2) 0.591664 17 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.591664 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000084890_2017/AMZ_3_RA4_01_48882.mzXML 1888 8.5398 1885 281.248239 281.2475 0 1 M+H AMZ_3_RA4_01_48882 29813.0 Spectrum(precursor m/z=281.25, 80 fragments between 67.1 and 284.3) 0.605363 26 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.618570 5
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G86889_1x_RG2_01_26323.mzXML 1877 8.5783 1875 281.247804 281.2475 0 1 M+H G86889_1x_RG2_01_26323 29817.0 Spectrum(precursor m/z=281.25, 8 fragments between 81.1 and 245.2) 0.572807 7 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.572807 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G75573_1x_BH9_01_20274.mzXML 1892 8.5592 1891 281.247869 281.2475 0 1 M+H G75573_1x_BH9_01_20274 29845.0 Spectrum(precursor m/z=281.25, 33 fragments between 69.1 and 245.2) 0.604024 23 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.674743 4
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96374_5x_RD8_01_32407.mzXML 1876 8.5371 1874 281.248686 281.2475 0 1 M+H G96374_5x_RD8_01_32407 29858.0 Spectrum(precursor m/z=281.25, 26 fragments between 69.1 and 245.2) 0.601026 19 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.612445 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79201_2x_5ul_RG6_01_19208.mzXML 1868 8.5788 1866 281.247888 281.2475 0 1 M+H G79201_2x_5ul_RG6_01_19208 29859.0 Spectrum(precursor m/z=281.25, 45 fragments between 67.1 and 263.2) 0.600169 25 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.600169 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79226_p19_d9_rerun_GC5_01_21703.mzXML 1814 8.5978 1813 281.247889 281.2475 0 1 M+H G79226_p19_d9_rerun_GC5_01_21703 29860.0 Spectrum(precursor m/z=281.25, 30 fragments between 69.1 and 282.3) 0.654785 21 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.654785 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G86714_1x_rerun_RD11_01_21817.mzXML 1796 8.5781 1793 281.248079 281.2475 0 1 M+H G86714_1x_rerun_RD11_01_21817 29875.0 Spectrum(precursor m/z=281.25, 17 fragments between 81.1 and 175.1) 0.581827 14 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.694430 3
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96213_5x_BH2_01_32556.mzXML 1817 8.5409 1815 281.247928 281.2475 0 1 M+H G96213_5x_BH2_01_32556 29880.0 Spectrum(precursor m/z=281.25, 28 fragments between 69.1 and 245.2) 0.592914 21 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.598568 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G72794_5x_BB4_01_18273.mzXML 1614 7.3086 1613 281.247968 281.2475 0 1 M+H G72794_5x_BB4_01_18273 29887.0 Spectrum(precursor m/z=281.25, 19 fragments between 67.1 and 163.2) 0.600751 15 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.600751 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083760_ONR_foods/18NAVY27_v1_lun_6_BG4_01_39693.mzXML 1902 8.6252 1897 281.248145 281.2475 0 1 M+H 18NAVY27_v1_lun_6_BG4_01_39693 29909.0 Spectrum(precursor m/z=281.25, 49 fragments between 67.1 and 284.3) 0.604886 27 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.642788 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G75131_RH9_01_17783.mzXML 1596 7.2897 1593 281.248013 281.2475 0 1 M+H G75131_RH9_01_17783 29912.0 Spectrum(precursor m/z=281.25, 33 fragments between 69.1 and 263.2) 0.581449 20 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.581449 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96364_5x_RE3_01_32666.mzXML 1880 8.5345 1878 281.248062 281.2475 0 1 M+H G96364_5x_RE3_01_32666 29916.0 Spectrum(precursor m/z=281.25, 30 fragments between 69.1 and 245.2) 0.566473 20 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.602929 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96207_5x_BE7_01_32514.mzXML 1837 8.5318 1833 281.248056 281.2475 0 1 M+H G96207_5x_BE7_01_32514 29930.0 Spectrum(precursor m/z=281.25, 30 fragments between 69.1 and 245.2) 0.574115 20 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.574115 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083760_ONR_foods/18NAVY28_v1_snk_5_GF11_01_39534.mzXML 1912 8.6908 1909 281.248117 281.2475 0 1 M+H 18NAVY28_v1_snk_5_GF11_01_39534 29947.0 Spectrum(precursor m/z=281.25, 23 fragments between 69.1 and 189.2) 0.628276 16 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.628276 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000084890_2017/AMZ_13_RB4_01_49040.mzXML 1868 8.4908 1867 281.248259 281.2475 0 1 M+H AMZ_13_RB4_01_49040 29953.0 Spectrum(precursor m/z=281.25, 80 fragments between 67.1 and 281.3) 0.650135 30 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.650135 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083760_ONR_foods/16NAVY05_v1_snk_1_GA2_01_39513.mzXML 1912 8.6778 1909 281.248159 281.2475 0 1 M+H 16NAVY05_v1_snk_1_GA2_01_39513 29965.0 Spectrum(precursor m/z=281.25, 32 fragments between 67.1 and 279.2) 0.611059 23 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.611059 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79315_5x_rerun_BA4_01_19378.mzXML 1873 8.5679 1871 281.248323 281.2475 0 1 M+H G79315_5x_rerun_BA4_01_19378 29985.0 Spectrum(precursor m/z=281.25, 53 fragments between 67.1 and 282.3) 0.734620 26 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.735539 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000084890_2017/AMZ_2_RA3_01_48881.mzXML 1868 8.4962 1867 281.248252 281.2475 0 1 M+H AMZ_2_RA3_01_48881 29999.0 Spectrum(precursor m/z=281.25, 81 fragments between 67.1 and 284.3) 0.632696 30 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.660040 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79173_5x_RD3_01_19505.mzXML 1751 8.0068 1749 281.248445 281.2475 0 1 M+H G79173_5x_RD3_01_19505 30024.0 Spectrum(precursor m/z=281.25, 13 fragments between 67.1 and 147.1) 0.676855 11 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.676855 2
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96215_5x_BE4_01_32779.mzXML 1885 8.5744 1881 281.248448 281.2475 0 1 M+H G96215_5x_BE4_01_32779 30061.0 Spectrum(precursor m/z=281.25, 17 fragments between 81.1 and 245.2) 0.564867 13 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.564867 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79603_5x_RH3_01_17972.mzXML 1838 8.6014 1836 281.248625 281.2475 0 1 M+H G79603_5x_RH3_01_17972 30085.0 Spectrum(precursor m/z=281.25, 27 fragments between 67.1 and 245.2) 0.703208 20 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.703208 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G75702_RC7_01_17563.mzXML 1607 7.3124 1606 322.274192 322.2741 0 1 M+ACN+H G75702_RC7_01_17563 65285.0 Spectrum(precursor m/z=322.27, 173 fragments between 62.1 and 323.3) 0.528870 28 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.674055 43
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79669_1x_BF8_01_19544.mzXML 1617 7.3074 1613 344.256069 344.2560 0 1 M+ACN+Na G79669_1x_BF8_01_19544 97482.0 Spectrum(precursor m/z=344.26, 54 fragments between 69.1 and 345.3) 0.584142 26 CCMSLIB00003138215 Spectrum(precursor m/z=263.24, 59 fragments between 76.0 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.718455 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79172_5x_RA3_01_19460.mzXML 1889 8.6028 1884 561.488070 561.4877 0 1 2M+H G79172_5x_RA3_01_19460 265358.0 Spectrum(precursor m/z=561.49, 189 fragments between 67.1 and 563.5) 0.763979 35 CCMSLIB00003138215 Spectrum(precursor m/z=263.24, 59 fragments between 76.0 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.851385 183
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G72663_RF10_01_17619.mzXML 2341 10.6443 2340 561.488742 561.4877 0 1 2M+H G72663_RF10_01_17619 265359.0 Spectrum(precursor m/z=561.49, 180 fragments between 65.0 and 565.3) 0.519592 34 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.640175 13
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G86827_1x_RF5_01_23362.mzXML 1892 8.6020 1887 561.486801 561.4877 0 1 2M+H G86827_1x_RF5_01_23362 265360.0 Spectrum(precursor m/z=561.49, 68 fragments between 67.1 and 562.5) 0.663626 18 CCMSLIB00003138215 Spectrum(precursor m/z=263.24, 59 fragments between 76.0 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.746986 6
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G74052_1x_10ul_RC12_01_19810.mzXML 1893 8.6047 1888 561.487306 561.4877 0 1 2M+H G74052_1x_10ul_RC12_01_19810 265364.0 Spectrum(precursor m/z=561.49, 85 fragments between 67.1 and 564.4) 0.554130 21 CCMSLIB00003138215 Spectrum(precursor m/z=263.24, 59 fragments between 76.0 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.751645 5
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_silage/Silage_3_GB3_01_49139.mzXML 1876 8.5095 1873 561.488308 561.4877 0 1 2M+H Silage_3_GB3_01_49139 265366.0 Spectrum(precursor m/z=561.49, 172 fragments between 69.1 and 565.3) 0.595916 27 CCMSLIB00003138215 Spectrum(precursor m/z=263.24, 59 fragments between 76.0 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.730976 12
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G75131_RH9_01_17783.mzXML 2488 11.3207 2487 561.488087 561.4877 0 1 2M+H G75131_RH9_01_17783 265367.0 Spectrum(precursor m/z=561.49, 93 fragments between 67.1 and 563.5) 0.694520 23 CCMSLIB00003136691 Spectrum(precursor m/z=263.24, 60 fragments between 75.8 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.735597 6
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000084591_CIAO_foods/RB11_tk2_RB11_01_49125.mzXML 1882 8.5160 1879 561.488193 561.4877 0 1 2M+H RB11_tk2_RB11_01_49125 265375.0 Spectrum(precursor m/z=561.49, 162 fragments between 69.1 and 564.4) 0.708108 29 CCMSLIB00003138215 Spectrum(precursor m/z=263.24, 59 fragments between 76.0 and 263.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.719543 8

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G78960_p19_g7_GA7_01_21676; 1603

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79711_5x_RA11_01_19469; 1598

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79693_5x_rerun_BB2_01_20074; 1888

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79687_5x_RD9_01_19512; 1886

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G78940_BA8_01_18643; 1892

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G83319_5x_RB10_01_21422; 1597

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G87390_RF4_01_26177; 1846

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G83175_5x_RE4_01_21472; 1739

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79669_1x_BF8_01_19544; 1614

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96123_RE6_01_31514; 1866

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G87366_RE9_01_26168; 1864

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); 15NAVY01_v1_snk_1_GG3_01_39516; 1906

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G75793_5x_BF9_01_19336; 1860

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79684_5x_BC11_01_19645; 1478

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79238_1x_RB10_01_18807; 1894

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G87370_RB10_01_26091; 1773

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G83326_1x_RF4_01_21830; 1595

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96257_5x_RB5_01_32339; 1788

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96377_5x_RG6_01_32716; 1881

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G83213_5x_RD8_01_21464; 1874

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G73988_5x_RE4_01_20191; 1882

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G78981_p19_g4_GC6_01_21670; 1881

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G72644_5x_BF7_01_18332; 1591

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G87592_1x_BC10_01_26577; 1882

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G78874_BA4_01_18638; 1897

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G75585_BF6_01_18730; 1885

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79476_5x_RB10_01_18045; 1883

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96379_5x_RH11_01_32749; 1599

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G83386_5x_RE9_01_21478; 1749

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G78921_rerun_5ul_RD3_01_17663; 1891

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G74075_1x_10ul_RF10_01_19867; 1337

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G73683_5x_BA4_01_18259; 1600

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G95981_RG7_01_31582; 1883

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G78884_chia_seed_BG1_01_20553; 1871

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G86780_10x_RG5_01_23216; 1842

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G86757_1x_BD3_01_23167; 1719

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G72721_1x_BF6_01_20218; 1906

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96110_RD10_01_31506; 1869

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G74054_1x_10ul_RB10_01_19794; 1477

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G75792_5x_rerun_BA2_01_19376; 1888

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G87368_rerun_BG3_01_26214; 1862

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G75138_RE9_01_18374; 1891

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G75793_5x_BF9_01_19336; 1868

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79335_5x_BF5_01_19331; 1861

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G78967_RG4_01_17626; 1884

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79324_5x_BF3_01_19329; 1826

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G87557_1x_RF8_01_26315; 1883

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79727_1x_BF6_01_19541; 1579

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96350_5x_RC6_01_32631; 1599

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96166_5x_RF3_01_32440; 1896

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G75792_5x_rerun_BA2_01_19376; 1894

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G75701_rerun_RA7_01_17549; 1889

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96370_5x_RC12_01_32383; 1584

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G95958_RD2_01_31497; 1870

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96222_5x_BD6_01_32762; 1596

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96261_5x_RH3_01_32477; 1581

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G83388_5x_rerun_RG9_01_21539; 1882

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79534_5x_BB7_01_19959; 1879

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G83396_5x_RD6_01_21445; 1884

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G86845_1x_RA2_01_23475; 1884

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G83223_5x_RB3_01_21416; 1741

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G72503_RA11_01_17533; 1848

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G73670_5x_BC11_01_18294; 1595

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79748_5x_BH12_01_20069; 1884

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96360_5x_RE10_01_32432; 1589

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G78918_rerun_RA4_01_17526; 1835

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96374_5x_RD8_01_32407; 1883

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); AMZ_47_RE8_01_48969; 1868

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G73466_5x_10ul_rerun_RH6_01_19598; 1586

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79532_5x_BD7_01_19994; 1868

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79363_5x_RD4_01_21443; 1870

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G78953_RH2_01_17759; 1910

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96364_5x_RE3_01_32666; 1888

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G72718_RF12_01_17621; 1601

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); AMZ_12_RB3_01_48908; 1876

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G75139_rerun_5ul_RF6_01_17718; 1862

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G75571_2x_5ul_RE11_01_19175; 1898

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G87445_1x_BE3_01_26050; 1849

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G86761_1x_BC7_01_23154; 1880

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G95833_1x_BF6_01_32289; 1876

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G83204_5x_RA7_01_21407; 1725

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96378_5x_RC7_01_32635; 1593

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96236_5x_RH4_01_32481; 1871

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G87359_1x_BA10_01_25990; 1604

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G73681_5x_BG3_01_18387; 1603

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96227_5x_BG8_01_32552; 1872

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G83313_5x_rerun _RC10_01_21523; 1891

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G72744_10x_BF4_01_17852; 1758

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G87486_1x_rerun_BG5_01_26640; 1576

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); 18NAVY30_v1_sup_4_BC8_01_39753; 1901

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G73939_5x_RA2_01_19459; 1868

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G75143_rerun_RB6_01_17554; 1883

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79756_5x_RC2_01_21428; 1860

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G83424_1x_RF12_01_26451; 1856

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96220_5x_BD7_01_32766; 1573

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G73940_1x_BE12_01_17316; 1905

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G74075_1x_10ul_RF10_01_19867; 1475

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79617_1x_BF5_01_18143; 1581

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96349_5x_RG11_01_32732; 1880

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79337_5x_BC4_01_19278; 1870

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79755_5x_RH2_01_21510; 1882

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G75648_5x_rerun_BG9_01_20103; 1812

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); 16NAVY10_v2_sup_3_GB10_01_39609; 1912

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G75789_5x_rerun_BB6_01_19391; 1880

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G83187_1x_BB3_01_20139; 1756

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); AMZ_31_tk2_RD2_01_48960; 1874

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96174_RE12_01_31527; 1887

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96244_5x_RA4_01_32578; 1886

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G87341_RF9_01_26183; 1839

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79214_5x_BE8_01_20011; 1432

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G83178_5x_RH5_01_21513; 1855

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G83392_1x_RH8_01_21859; 1728

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79698_5x_BA11_01_19623; 1885

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96382_5x_RC10_01_32639; 1590

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G75710_RD6_01_17575; 1736

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); AMZ_42_RE3_01_48985; 1876

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G87565_1x_BB9_01_26562; 1878

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96237_5x_RC8_01_32371; 1580

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G83319_5x_RB10_01_21422; 1599

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); AMZ_3_RA4_01_48882; 1880

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79513_1x_RG4_01_20557; 1882

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79689_5x_BE2_01_20003; 1877

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G87340_RF8_01_26182; 1861

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G86709_1x_rerun_RH10_01_21867; 1885

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); 16NAVY05_v1_sup_2_GG2_01_39578; 1910

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G75622_rerun_BD4_01_19081; 1900

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G83392_1x_RH8_01_21859; 1471

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); AMZ_10_tk2_RA11_01_48975; 1868

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G83337_1x_RH2_01_21724; 1890

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G72661_5x_RE5_01_20192; 1880

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G78933_BB10_01_18661; 1887

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G83318_5x_RH10_01_21519; 1880

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G86902_1x_BB3_01_23135; 1749

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G75693_rerun_5ul_RG10_01_17745; 1903

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G87371_RE11_01_26170; 1509

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G83386_5x_RE9_01_21478; 1895

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G83404_1x_RH7_01_21858; 1466

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79704_5x_10ul_RH12_01_19580; 1590

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79608_5x_RE4_01_18134; 1860

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96255_5x_BH7_01_32564; 1856

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79573_5x_RF2_01_18231; 1889

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G72676_BB5_01_18927; 1899

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96150_5x_RD6_01_32399; 1597

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); AMZ_3_RA4_01_48882; 1888

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G86889_1x_RG2_01_26323; 1877

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G75573_1x_BH9_01_20274; 1892

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96374_5x_RD8_01_32407; 1876

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79201_2x_5ul_RG6_01_19208; 1868

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79226_p19_d9_rerun_GC5_01_21703; 1814

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G86714_1x_rerun_RD11_01_21817; 1796

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96213_5x_BH2_01_32556; 1817

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G72794_5x_BB4_01_18273; 1614

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); 18NAVY27_v1_lun_6_BG4_01_39693; 1902

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G75131_RH9_01_17783; 1596

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96364_5x_RE3_01_32666; 1880

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96207_5x_BE7_01_32514; 1837

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); 18NAVY28_v1_snk_5_GF11_01_39534; 1912

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); AMZ_13_RB4_01_49040; 1868

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); 16NAVY05_v1_snk_1_GA2_01_39513; 1912

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79315_5x_rerun_BA4_01_19378; 1873

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); AMZ_2_RA3_01_48881; 1868

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79173_5x_RD3_01_19505; 1751

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G96215_5x_BE4_01_32779; 1885

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79603_5x_RH3_01_17972; 1838

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G75702_RC7_01_17563; 1607

CCMSLIB00003138215 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79669_1x_BF8_01_19544; 1617

CCMSLIB00003138215 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G79172_5x_RA3_01_19460; 1889

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G72663_RF10_01_17619; 2341

CCMSLIB00003138215 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G86827_1x_RF5_01_23362; 1892

CCMSLIB00003138215 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G74052_1x_10ul_RC12_01_19810; 1893

CCMSLIB00003138215 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); Silage_3_GB3_01_49139; 1876

CCMSLIB00003136691 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); G75131_RH9_01_17783; 2488

CCMSLIB00003138215 (Spectral Match to Conjugated linoleic acid (9E,11E) from NIST14 M+H-H2O); RB11_tk2_RB11_01_49125; 1882

D-phenyllactic acid

filename scan rt ms1scan precmz expected_mass charge polarity species filename_standardized gnps_cluster sample_spectrum CosineGreedy_score CosineGreedy_matches ccmslib_id ccmslib_spectrum library_class compound_source instrument spectrum_status library_membership top_match filename_standardized_count
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/72504_1x_BH8_01_17502.mzXML 337 1.5300 336 167.069972 167.0703 0 1 M+H 72504_1x_BH8_01_17502 405.0 Spectrum(precursor m/z=167.07, 10 fragments between 65.0 and 149.1) 0.730459 5 CCMSLIB00006679795 Spectrum(precursor m/z=167.07, 25 fragments between 51.8 and 149.1) 3 isolated Orbitrap 1 MONA 0.730459 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G75683_1x_rerun_3ul_RF11_01_18969.mzXML 648 2.9274 647 208.097015 208.0968 0 1 M+ACN+H G75683_1x_rerun_3ul_RF11_01_18969 2813.0 Spectrum(precursor m/z=208.10, 22 fragments between 60.0 and 209.1) 0.536027 5 CCMSLIB00006680842 Spectrum(precursor m/z=167.07, 24 fragments between 43.0 and 149.1) 3 isolated qTof 1 MONA 0.536027 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G78972_2x_RB10_01_19120.mzXML 1145 5.1969 1141 333.132961 333.1333 0 1 2M+H G78972_2x_RB10_01_19120 81852.0 Spectrum(precursor m/z=333.13, 128 fragments between 77.0 and 335.2) 0.863319 5 CCMSLIB00006683839 Spectrum(precursor m/z=167.07, 7 fragments between 114.0 and 167.1) 3 isolated qTof 1 MONA 0.863319 1

CCMSLIB00006679795 (3-PHENYLLACTIC ACID M+H); 72504_1x_BH8_01_17502; 337

CCMSLIB00006680842 (3-PHENYLLACTIC ACID M+H); G75683_1x_rerun_3ul_RF11_01_18969; 648

CCMSLIB00006683839 (3-PHENYLLACTIC ACID M+H); G78972_2x_RB10_01_19120; 1145

GABA

No matches found.

Glutamate

filename scan rt ms1scan precmz expected_mass charge polarity species filename_standardized gnps_cluster sample_spectrum CosineGreedy_score CosineGreedy_matches ccmslib_id ccmslib_spectrum library_class compound_source instrument spectrum_status library_membership top_match filename_standardized_count
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G75200_1x_BA10_01_17277.mzXML 64 0.2952 60 230.113619 230.1135 0 1 M+2ACN+H G75200_1x_BA10_01_17277 6724.0 Spectrum(precursor m/z=230.11, 26 fragments between 83.1 and 230.1) 0.609612 10 CCMSLIB00003139484 Spectrum(precursor m/z=148.06, 111 fragments between 54.3 and 150.1) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.68806 3

CCMSLIB00003139484 (Spectral Match to L-Glutamic acid from NIST14 M+H); G75200_1x_BA10_01_17277; 64

Hippuric acid

filename scan rt ms1scan precmz expected_mass charge polarity species filename_standardized gnps_cluster sample_spectrum CosineGreedy_score CosineGreedy_matches ccmslib_id ccmslib_spectrum library_class compound_source instrument spectrum_status library_membership top_match filename_standardized_count
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_formula/QE/G000073462_170522183406.mzXML 575 1.3957 574 180.065538 180.0655 1 1 M+H G000073462_170522183406 659.0 Spectrum(precursor m/z=180.07, 41 fragments between 50.0 and 180.1) 0.996780 16 CCMSLIB00005883437 Spectrum(precursor m/z=180.07, 204 fragments between 50.0 and 199.7) 1 Isolated Orbitrap 1 GNPS-LIBRARY 0.998260 6
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79524_1x_10ul_BE2_01_20288.mzXML 342 1.5568 337 359.124944 359.1238 0 1 2M+H G79524_1x_10ul_BE2_01_20288 111243.0 Spectrum(precursor m/z=359.12, 13 fragments between 77.0 and 182.1) 0.989131 12 CCMSLIB00003137595 Spectrum(precursor m/z=180.07, 211 fragments between 77.0 and 1134.1) 3 Isolated QQQ 1 GNPS-NIST14-MATCHES 0.997877 4

CCMSLIB00005883437 (HIPPURATE - 30.0 eV M+H); G000073462_170522183406; 575

CCMSLIB00003137595 (Spectral Match to Hippuric acid from NIST14 M+H); G79524_1x_10ul_BE2_01_20288; 342

Histamine

No matches found.

Indole-3-lactic acid

filename scan rt ms1scan precmz expected_mass charge polarity species filename_standardized gnps_cluster sample_spectrum CosineGreedy_score CosineGreedy_matches ccmslib_id ccmslib_spectrum library_class compound_source instrument spectrum_status library_membership top_match filename_standardized_count
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083760_ONR_foods/18NAVY28_v1_snk_4_GE11_01_39533.mzXML 762 3.4636 757 206.081139 206.0812 0 1 M+H 18NAVY28_v1_snk_4_GE11_01_39533 2627.0 Spectrum(precursor m/z=206.08, 33 fragments between 91.1 and 217.0) 0.946765 18 CCMSLIB00000080356 Spectrum(precursor m/z=206.08, 127 fragments between 95.0 and 1491.0) 1 NIH Natural Product Library qTof 1 GNPS-NIH-NATURALPRODUCTSLIBRARY 0.967710 24
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96449_RC9_01_31797.mzXML 129 0.5987 124 206.080718 206.0812 0 1 M+H G96449_RC9_01_31797 2628.0 Spectrum(precursor m/z=206.08, 40 fragments between 94.0 and 208.1) 0.646916 21 CCMSLIB00003135104 Spectrum(precursor m/z=206.08, 57 fragments between 83.1 and 208.1) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.903871 29
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96434_RD12_01_31818.mzXML 313 1.4375 311 206.081168 206.0812 0 1 M+H G96434_RD12_01_31818 2629.0 Spectrum(precursor m/z=206.08, 26 fragments between 116.1 and 208.1) 0.515947 8 CCMSLIB00003136758 Spectrum(precursor m/z=206.08, 21 fragments between 91.1 and 206.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.670711 4
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G83404_1x_RH7_01_21858.mzXML 710 3.2694 707 206.081514 206.0812 0 1 M+H G83404_1x_RH7_01_21858 2633.0 Spectrum(precursor m/z=206.08, 13 fragments between 103.1 and 187.1) 0.506417 7 CCMSLIB00006114073 Spectrum(precursor m/z=206.08, 29 fragments between 50.7 and 206.1) 1 Isolated Orbitrap 1 BIRMINGHAM-UHPLC-MS-POS 0.511406 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083014_course/G96717_RF11_01_31860.mzXML 351 1.6013 346 206.080930 206.0812 0 1 M+H G96717_RF11_01_31860 2635.0 Spectrum(precursor m/z=206.08, 14 fragments between 117.1 and 206.1) 0.560468 10 CCMSLIB00003135104 Spectrum(precursor m/z=206.08, 57 fragments between 83.1 and 208.1) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.727220 4
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G73505_1x_10ul_RB4_01_18621.mzXML 806 3.6640 805 247.107474 247.1077 0 1 M+ACN+H G73505_1x_10ul_RB4_01_18621 10077.0 Spectrum(precursor m/z=247.11, 132 fragments between 70.1 and 250.1) 0.560012 29 CCMSLIB00003135104 Spectrum(precursor m/z=206.08, 57 fragments between 83.1 and 208.1) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.696068 48
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083760_ONR_foods/18NAVY27_v1_snk_2_BH2_01_39783.mzXML 871 3.9510 869 247.107686 247.1077 0 1 M+ACN+H 18NAVY27_v1_snk_2_BH2_01_39783 10100.0 Spectrum(precursor m/z=247.11, 19 fragments between 91.1 and 188.1) 0.507603 9 CCMSLIB00003136556 Spectrum(precursor m/z=188.07, 51 fragments between 57.0 and 189.1) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.512932 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G74044_1x_RD3_01_18540.mzXML 185 0.8435 181 247.107874 247.1077 0 1 M+ACN+H G74044_1x_RD3_01_18540 10104.0 Spectrum(precursor m/z=247.11, 22 fragments between 84.0 and 249.1) 0.502307 7 CCMSLIB00003136758 Spectrum(precursor m/z=206.08, 21 fragments between 91.1 and 206.2) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.604107 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G75573_1x_BH9_01_20274.mzXML 516 2.3232 511 288.132883 288.1343 0 1 M+2ACN+H G75573_1x_BH9_01_20274 35763.0 Spectrum(precursor m/z=288.13, 10 fragments between 86.1 and 201.1) 0.612880 5 CCMSLIB00003137942 Spectrum(precursor m/z=206.08, 34 fragments between 91.1 and 193.1) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.612880 1
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79690_5x_RD12_01_19515.mzXML 1123 5.1293 1122 411.154852 411.1551 0 1 2M+H G79690_5x_RD12_01_19515 166215.0 Spectrum(precursor m/z=411.15, 33 fragments between 118.1 and 411.2) 0.512885 5 CCMSLIB00003138745 Spectrum(precursor m/z=188.07, 87 fragments between 77.0 and 234.0) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.512885 1

CCMSLIB00000080356 (MLS000515793-01! M+H); 18NAVY28_v1_snk_4_GE11_01_39533; 762

CCMSLIB00003135104 (Spectral Match to DL-Indole-3-lactic acid from NIST14 M+H); G96449_RC9_01_31797; 129

CCMSLIB00003136758 (Spectral Match to DL-Indole-3-lactic acid from NIST14 M+H); G96434_RD12_01_31818; 313

CCMSLIB00006114073 (dl-3-Indolelactic acid - 40.0 eV M+H); G83404_1x_RH7_01_21858; 710

CCMSLIB00003135104 (Spectral Match to DL-Indole-3-lactic acid from NIST14 M+H); G96717_RF11_01_31860; 351

CCMSLIB00003135104 (Spectral Match to DL-Indole-3-lactic acid from NIST14 M+H); G73505_1x_10ul_RB4_01_18621; 806

CCMSLIB00003136556 (Spectral Match to DL-Indole-3-lactic acid from NIST14 M+H-H2O); 18NAVY27_v1_snk_2_BH2_01_39783; 871

CCMSLIB00003136758 (Spectral Match to DL-Indole-3-lactic acid from NIST14 M+H); G74044_1x_RD3_01_18540; 185

CCMSLIB00003137942 (Spectral Match to DL-Indole-3-lactic acid from NIST14 M+H); G75573_1x_BH9_01_20274; 516

CCMSLIB00003138745 (Spectral Match to DL-Indole-3-lactic acid from NIST14 M+H-H2O); G79690_5x_RD12_01_19515; 1123

Indole-3-propionic acid

filename scan rt ms1scan precmz expected_mass charge polarity species filename_standardized gnps_cluster sample_spectrum CosineGreedy_score CosineGreedy_matches ccmslib_id ccmslib_spectrum library_class compound_source instrument spectrum_status library_membership top_match filename_standardized_count
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G83185_5x_RE11_01_20199.mzXML 498 2.3176 497 190.086803 190.0863 0 1 M+H G83185_5x_RE11_01_20199 1453.0 Spectrum(precursor m/z=190.09, 14 fragments between 91.1 and 155.1) 0.873213 10 CCMSLIB00006114724 Spectrum(precursor m/z=190.09, 30 fragments between 55.0 and 197.1) 1 Isolated Orbitrap 1 BIRMINGHAM-UHPLC-MS-POS 0.873213 2

CCMSLIB00006114724 (IpA - 40.0 eV M+H); G83185_5x_RE11_01_20199; 498

Indopropionic acid

filename scan rt ms1scan precmz expected_mass charge polarity species filename_standardized gnps_cluster sample_spectrum CosineGreedy_score CosineGreedy_matches ccmslib_id ccmslib_spectrum library_class compound_source instrument spectrum_status library_membership top_match filename_standardized_count
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G83185_5x_RE11_01_20199.mzXML 498 2.3176 497 190.086803 190.0863 0 1 M+H G83185_5x_RE11_01_20199 1453.0 Spectrum(precursor m/z=190.09, 14 fragments between 91.1 and 155.1) 0.873213 10 CCMSLIB00006114724 Spectrum(precursor m/z=190.09, 30 fragments between 55.0 and 197.1) 1 Isolated Orbitrap 1 BIRMINGHAM-UHPLC-MS-POS 0.873213 2

CCMSLIB00006114724 (IpA - 40.0 eV M+H); G83185_5x_RE11_01_20199; 498

Lactic acid

No matches found.

Propionate

No matches found.

Serotonin

filename scan rt ms1scan precmz expected_mass charge polarity species filename_standardized gnps_cluster sample_spectrum CosineGreedy_score CosineGreedy_matches ccmslib_id ccmslib_spectrum library_class compound_source instrument spectrum_status library_membership top_match filename_standardized_count
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083760_ONR_foods/18NAVY30_v1_lun_7_BD9_01_39713.mzXML 104 0.4695 103 177.102274 177.1022 0 1 M+H 18NAVY30_v1_lun_7_BD9_01_39713 594.0 Spectrum(precursor m/z=177.10, 50 fragments between 67.0 and 173.0) 0.960796 31 CCMSLIB00003134728 Spectrum(precursor m/z=177.10, 172 fragments between 54.5 and 1482.9) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.983425 4
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G78953_RH2_01_17759.mzXML 100 0.4515 98 353.198097 353.1972 0 1 2M+H G78953_RH2_01_17759 105508.0 Spectrum(precursor m/z=353.20, 30 fragments between 115.1 and 353.1) 0.674705 18 CCMSLIB00003134728 Spectrum(precursor m/z=177.10, 172 fragments between 54.5 and 1482.9) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.994693 1

CCMSLIB00003134728 (Spectral Match to Serotonin from NIST14 M+H); 18NAVY30_v1_lun_7_BD9_01_39713; 104

CCMSLIB00003134728 (Spectral Match to Serotonin from NIST14 M+H); G78953_RH2_01_17759; 100

Succinate

No matches found.

TMAO

filename scan rt ms1scan precmz expected_mass charge polarity species filename_standardized gnps_cluster sample_spectrum CosineGreedy_score CosineGreedy_matches ccmslib_id ccmslib_spectrum library_class compound_source instrument spectrum_status library_membership top_match filename_standardized_count
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/G79606_5x_RC4_01_18167.mzXML 54 0.2511 53 151.143649 151.1441 0 1 2M+H G79606_5x_RC4_01_18167 131.0 Spectrum(precursor m/z=151.14, 14 fragments between 58.1 and 443.0) 0.522774 5 CCMSLIB00000219063 Spectrum(precursor m/z=76.07, 6 fragments between 57.0 and 77.0) 3 Isolated Flow-injection QqQ/MS 1 RESPECT 0.522774 1

CCMSLIB00000219063 (ReSpect:PS096104 Trimethylamine N-oxide dihydrate|TMAO|TMANO|N,N-Dimethylmethanamine oxide [M+H]); G79606_5x_RC4_01_18167; 54

TMA

No matches found.

Tryptophan

filename scan rt ms1scan precmz expected_mass charge polarity species filename_standardized gnps_cluster sample_spectrum CosineGreedy_score CosineGreedy_matches ccmslib_id ccmslib_spectrum library_class compound_source instrument spectrum_status library_membership top_match filename_standardized_count
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_citrus_polluted/G79633_1x_RH5_01_18972.mzXML 200 0.9000 199 205.097107 205.0972 0 1 M+H G79633_1x_RH5_01_18972 2550.0 Spectrum(precursor m/z=205.10, 192 fragments between 63.0 and 257.1) 0.851447 142 CCMSLIB00003137628 Spectrum(precursor m/z=205.10, 1044 fragments between 101.0 and 1698.7) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.997999 1374
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000083010_core/73496_1x_BH8_01_20782.mzXML 194 0.8708 191 409.187500 409.1870 0 1 2M+H 73496_1x_BH8_01_20782 162573.0 Spectrum(precursor m/z=409.19, 85 fragments between 74.0 and 412.2) 0.986866 62 CCMSLIB00003139632 Spectrum(precursor m/z=205.10, 265 fragments between 85.9 and 1804.4) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.995249 442
MSV000084900/peak/Global_Foodomics_composite_data_2020/MSV000084591_CIAO_foods/RB10_tk2_RB10_01_49124.mzXML 233 1.0421 229 431.169877 431.1690 0 1 2M+Na RB10_tk2_RB10_01_49124 187158.0 Spectrum(precursor m/z=431.17, 14 fragments between 118.1 and 261.1) 0.921774 7 CCMSLIB00003139632 Spectrum(precursor m/z=205.10, 265 fragments between 85.9 and 1804.4) 3 Isolated qTof 1 GNPS-NIST14-MATCHES 0.921774 4

CCMSLIB00003137628 (Spectral Match to L-Tryptophan from NIST14 M+H); G79633_1x_RH5_01_18972; 200

CCMSLIB00003139632 (Spectral Match to L-Tryptophan from NIST14 M+H); 73496_1x_BH8_01_20782; 194

CCMSLIB00003139632 (Spectral Match to L-Tryptophan from NIST14 M+H); RB10_tk2_RB10_01_49124; 233